Thanks for reply Lalit , Actually my system have citrate anion and I want .itp for citrate and further I will use OPLA/SS force field!! It can't be generated be pdb2gmx!!
Regards Lovika On Thu, Sep 11, 2014 at 3:35 PM, Lalita Shaki <lalitash...@gmail.com> wrote: > Hi Lovika, > > You can't use the .itp file from GROMOS for other > forcefield. Which kind of molecule are you studying? > For generating the .itp file is usually use the pdb2gmx > tool. > > Regards > > Lalita > > > > Message: 1 > > Date: Thu, 11 Sep 2014 10:22:39 +0530 > > From: Lovika Moudgil <lovikamoud...@gmail.com> > > To: "gmx-us...@gromacs.org" <gmx-us...@gromacs.org> > > Subject: [gmx-users] itp file > > Message-ID: > > <CANz=wd= > > ccwj65te2vc5ezf_3k_nos0yfxrkusx+bf1wzkgr...@mail.gmail.com> > > Content-Type: text/plain; charset=UTF-8 > > > > Hi everyone , > > > > Need some help . I am using OPLS/AA force field . I am generating .itp > > file from external tool , But these tools are using GROMOS force fields . > > Is it fine to use these .itp files with OPLS/AA force field ?? Or if its > > not fine to use these file with different force field than how can I > > generate .itp files for OPLS/AA ? > > > > > > Thanks and Regards > > Lovika > > > > > > -- > Lalita S. Uribe. > European Master in Theoretical Chemistry and Computational Modeling. > PhD student. Johannes Gutenberg-Universität Mainz > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.